None
AlkaPlorer ID: AK323235
Synonym: None
IUPAC Name: 3-[(3S,6S,9S,12S,15S,21S,24S,27R,33S)-24-(3-amino-3-oxopropyl)-3-benzyl-6,21-bis[(2S)-butan-2-yl]-10,25,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,27-di(propan-2-yl)-7-oxa-1,4,10,13,19,22,25,28,31-nonazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CCC(=N)O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H]([C@@H](C)CC)OC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C56H86N10O14/c1-12-33(7)45-54(77)66-28-18-22-39(66)50(73)60-44(31(3)4)53(76)63(10)40(24-26-43(69)70)56(79)80-47(34(8)13-2)51(74)59-36(29-35-19-15-14-16-20-35)52(75)65-27-17-21-38(65)48(71)58-30-42(68)64(11)46(32(5)6)55(78)62(9)37(49(72)61-45)23-25-41(57)67/h14-16,19-20,31-34,36-40,44-47H,12-13,17-18,21-30H2,1-11H3,(H2,57,67)(H,58,71)(H,59,74)(H,60,73)(H,61,72)(H,69,70)/t33-,34-,36-,37-,38-,39-,40-,44-,45-,46+,47-/m0/s1
InChIKey: IQXBXXSDHOUKII-RSYHRBLYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Clohesyomyces sp. | Clohesyomyces | Lindgomycetaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1123.36
TPSA？: 339.59
MolLogP？: 5.133770000000015
Number of H-Donors: 7
Number of H-Acceptors: 13
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | MIC | 125.0 | ug.mL-1 | 10.1016/j.bmc.2016.11.059 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | MIC | 125.0 | ug.mL-1 | 10.1016/j.bmc.2016.11.059 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 125.0 | ug.mL-1 | 10.1016/j.bmc.2016.11.059 |
| None | NON-PROTEIN TARGET | MIC | 125.0 | ug.mL-1 | 10.1016/j.bmc.2016.11.059 |